[4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

C30H32FN7O3 — CID 118305752

About [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

[4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (PubChem CID 118305752) has the molecular formula C30H32FN7O3 and a molecular weight of 557.63 g/mol. Its IUPAC name is [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• PubChem CID: 118305752
• Molecular Formula: C30H32FN7O3
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(NC(=O)c2ccc(N(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C30H32FN7O3/c1-18-23(14-21(31)15-25(18)35-29(39)20-6-8-22(9-7-20)36(2)3)27-24-16-26(34-28(24)33-17-32-27)19-10-12-38(13-11-19)41-30(40)37(4)5/h6-10,14-17H,11-13H2,1-5H3,(H,35,39)(H,32,33,34)
• InChIKey: AWAFZMYAQCLVHE-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The IUPAC name of [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (CID 118305752) is [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is Cc1c(NC(=O)c2ccc(N(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12.

What is the InChIKey of [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The InChIKey is AWAFZMYAQCLVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3/c1-18-23(14-21(31)15-25(18)35-29(39)20-6-8-22(9-7-20)36(2)3)27-24-16-26(34-28(24)33-17-32-27)19-10-12-38(13-11-19)41-30(40)37(4)5/h6-10,14-17H,11-13H2,1-5H3,(H,35,39)(H,32,33,34).

What are the key properties of [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

[4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate has a molecular weight of 557.63 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-[[4-(dimethylamino)benzoyl]amino]-5-fluoro-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 118305752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).